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<p>Dear <span>Pratyush Manocha</span></p>
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<p><span>I guess you should first try to run the example provided by QE (example07) for Pt band-structure, You will then see how it works.</span></p>
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<p><span>regards<br>
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<p><span>Cyrille<br>
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<div style="font-family:Tahoma; font-size:13px"><b>Cyrille Barreteau</b><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2"><font face="Times New Roman">CEA Saclay<span style="background-color:white"></span></font><font face="Times New Roman">,
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">IRAMIS,</font> SPEC</font></font><font face="Times New Roman"><font face="Times New Roman"><span style="background-color:white"> Bat. 771<br>
</span></font>91191 Gif sur Yvette Cedex<span style="background-color:white"></span>, FRANCE
</font><br>
<font face="Times New Roman"><font face="Times New Roman">~~~~~~~~~~~~~~~~~~~~~~~~~~~~</font><br>
</font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33 1 69 08 38 56 /</font></font></font><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman"><font face="Times New Roman">+33
6 47 53 66 52 (mobile) </font></font></font> </font></font></font><br>
<font face="Times New Roman">email: cyrille.barreteau@cea.fr </font><font face="Times New Roman"><br>
Website: <a href="http://iramis.cea.fr/Pisp/cyrille.barreteau/" tabindex="0" id="LPNoLP">
http://iramis.cea.fr/Pisp/cyrille.barreteau/</a></font><font size="2"><br>
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<div style="font-family:Tahoma; font-size:13px"><font size="2">COSMICS: <a href="https://youtu.be/7sadnJKS3X4" id="LPNoLP">
making molecular spintonics reality<b> </b>(video)</a>. <br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De :</b> users <users-bounces@lists.quantum-espresso.org> de la part de Manocha, Pratyush <pmanocha@gatech.edu><br>
<b>Envoyé :</b> vendredi 6 janvier 2023 07:12:14<br>
<b>À :</b> users@lists.quantum-espresso.org<br>
<b>Objet :</b> Re: [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction</font>
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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Dear All,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Any help with this would be greatly appreciated. Thanks in advance!<br>
</span></div>
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<div style="color: black; font-size: 12pt;"><b><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">R</span><span style="color: rgb(153, 0, 0); font-family: Arial, Helvetica, sans-serif;">egards,</span></b>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><b>Pratyush Manocha</b></span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif">Graduate Student | M.S. Electrical & Computer Engineering</span><span style="font-family:Arial,Helvetica,sans-serif"><br>
</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif"><span style="font-family: Arial, Helvetica, sans-serif; font-weight: normal; background-color: white;">School of Electrical and Computer Engineering</span><br>
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<div style="color: black; font-size: 12pt;"><b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Georgia</span></b><span style="font-family:Arial,Helvetica,sans-serif"> Institute of
</span><b><span style="color: rgb(179, 163, 105); font-family: Arial, Helvetica, sans-serif;">Tech</span></b><span style="font-family:Arial,Helvetica,sans-serif">nology</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Manocha, Pratyush <pmanocha@gatech.edu><br>
<b>Sent:</b> Monday, December 19, 2022 17:22<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Requesting Help With Spin Orbit Coupling Spin-Separated Bands Extraction</font>
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<div class="x_elementToProof"><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">Dear All,
<br>
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<div class="x_elementToProof"><span style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"><br>
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<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">I am using QE-7.1 and want to plot the spin-orbit coupled bands for Silicon
and later on, GaN. I ran a few simulations for Silicon (with a fully relativistic pseudopotential obtained from PSLibrary 1.0.0) by turning on the "lspinorb" and "noncolin" keywords and specifying a non-zero "starting_magnetization" in the "&system" namecard.
The simulation runs smoothly, however, when I try to extract the bands for just spin-down electrons using "spin_component=2" in the input file given to the bands.x code, it returns the following error:
<code></code><code><code></code></code><code><code><code>Error in routine punch_bands (1): incorrect spin_component</code></code></code>.
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<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"><br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">I went through the archive and also tried simulating with various different
keyword combinations using "nspin" and "lspinorb", and I found that "lspinorb" requires non-colinear spin vectors whereas "nspin=2" requires colinear spins, therefore, they would not work simultaneously. As a result, I can not use the "spin_component" keyword
in the bands.x input file to extract the spin separated bands. So my question is: if I am using "lspinorb=.true." and "noncolin=.true.", is there a way to extract the spin-up and spin-down conduction and valence bands separately?
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<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)"><br>
</span></div>
<div class="x_elementToProof"><span class="x_ContentPasted0" style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0); background-color:rgb(255,255,255)">Any help would be appreciated.<br>
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<div style="color:black; font-size:12pt"><b><span style="color:rgb(153,0,0); font-family:Arial,Helvetica,sans-serif">R</span><span style="color:rgb(153,0,0); font-family:Arial,Helvetica,sans-serif">egards,</span></b>
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<div><span style="font-family:Arial,Helvetica,sans-serif"><b>Pratyush Manocha</b></span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif">Graduate Student | M.S. Electrical & Computer Engineering</span><span style="font-family:Arial,Helvetica,sans-serif"><br>
</span></div>
<div><span style="font-family:Arial,Helvetica,sans-serif"><span style="font-family:Arial,Helvetica,sans-serif; font-weight:normal; background-color:white">School of Electrical and Computer Engineering</span><br>
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<div style="color:black; font-size:12pt"><b><span style="color:rgb(179,163,105); font-family:Arial,Helvetica,sans-serif">Georgia</span></b><span style="font-family:Arial,Helvetica,sans-serif"> Institute of
</span><b><span style="color:rgb(179,163,105); font-family:Arial,Helvetica,sans-serif">Tech</span></b><span style="font-family:Arial,Helvetica,sans-serif">nology</span></div>
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